8W6
Summary
| Name: | 4-((R)-1-((R,Z)-6-(5-chloro-2-methoxybenzyl)-3-(ethoxyimino)-7-oxo-1,4-diazepane-1-carboxamido)propyl)benzoic acid |
| Synonyms: | 4-[(1R)-1-[[(3Z,6R)-6-[(5-chloranyl-2-methoxy-phenyl)methyl]-3-ethoxyimino-7-oxidanylidene-1,4-diazepan-1-yl]carbonylamino]propyl]benzoic acid |
| Formula: | C26 H31 Cl N4 O6 |
| Formal charge: | 0 |
| Formula weight: | 531.001 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | 4-[(1~{R})-1-[[(3~{Z},6~{R})-6-[(5-chloranyl-2-methoxy-phenyl)methyl]-3-ethoxyimino-7-oxidanylidene-1,4-diazepan-1-yl]carbonylamino]propyl]benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C26H31ClN4O6/c1-4-21(16-6-8-17(9-7-16)25(33)34)29-26(35)31-15-23(30-37-5-2)28-14-19(24(31)32)12-18-13-20(27)10-11-22(18)36-3/h6-11,13,19,21H,4-5,12,14-15H2,1-3H3,(H,28,30)(H,29,35)(H,33,34)/t19-,21-/m1/s1 |
| InChIKey | InChI | 1.03 | ZHZSQRPEOXQFJC-TZIWHRDSSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCO\N=C/1CN(C(=O)N[C@H](CC)c2ccc(cc2)C(O)=O)C(=O)[C@@H](CN/1)Cc3cc(Cl)ccc3OC |
| SMILES | CACTVS | 3.385 | CCON=C1CN(C(=O)N[CH](CC)c2ccc(cc2)C(O)=O)C(=O)[CH](CN1)Cc3cc(Cl)ccc3OC |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC[C@H](c1ccc(cc1)C(=O)O)NC(=O)N2C/C(=N/OCC)/NC[C@H](C2=O)Cc3cc(ccc3OC)Cl |
| SMILES | OpenEye OEToolkits | 2.0.6 | CCC(c1ccc(cc1)C(=O)O)NC(=O)N2CC(=NOCC)NCC(C2=O)Cc3cc(ccc3OC)Cl |
